PC-Compounds ::= { { id { id cid 68983988 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 11, 12, 13, 20, 18, 22, 25, 26, 24, 18, 19, 21, 24, 49, 9, 10, 11, 33, 10, 34, 35, 36, 37, 38, 39, 13, 14, 16, 15, 40, 17, 18, 17, 41, 42, 21, 22, 43, 44, 45, 46, 47, 48, 24, 25, 28, 29, 27, 50, 51, 32, 52, 53, 30, 54, 31, 55, 31, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 38479, 10, -4 }, { 57437, 10, -4 }, { 4117, 10, -4 }, { -26443, 10, -4 }, { -30076, 10, -4 }, { -4022, 10, -4 }, { -3535, 10, -3 }, { 38955, 10, -4 }, { 48423, 10, -4 }, { 36017, 10, -4 }, { 30648, 10, -4 }, { 35427, 10, -4 }, { 44943, 10, -4 }, { 22669, 10, -4 }, { 19425, 10, -4 }, { 41699, 10, -4 }, { 28941, 10, -4 }, { 6231, 10, -4 }, { -13701, 10, -4 }, { 66564, 10, -4 }, { -2707, 10, -3 }, { -8801, 10, -4 }, { -44843, 10, -4 }, { -36121, 10, -4 }, { -39653, 10, -4 }, { -18917, 10, -4 }, { -4446, 10, -4 }, { -58391, 10, -4 }, { -48011, 10, -4 }, { -6675, 10, -3 }, { -61559, 10, -4 }, { 4176, 10, -4 }, { 42074, 10, -4 }, { 57922, 10, -4 }, { 48803, 10, -4 }, { 28074, 10, -4 }, { 37182, 10, -4 }, { 22156, 10, -4 }, { 26709, 10, -4 }, { 15329, 10, -4 }, { 48574, 10, -4 }, { 26786, 10, -4 }, { 75984, 10, -4 }, { 68757, 10, -4 }, { 63115, 10, -4 }, { -26186, 10, -4 }, { -32472, 10, -4 }, { -12715, 10, -4 }, { -40498, 10, -4 }, { -22953, 10, -4 }, { -19532, 10, -4 }, { -4044, 10, -4 }, { -418, 10, -4 }, { -62594, 10, -4 }, { -44139, 10, -4 }, { -77303, 10, -4 }, { -68074, 10, -4 }, { 14466, 10, -4 }, { 414, 10, -4 }, { 4351, 10, -4 } }, y { { 918, 10, -3 }, { -2309, 10, -4 }, { -35535, 10, -4 }, { 18604, 10, -4 }, { -2474, 10, -4 }, { -20645, 10, -4 }, { -18674, 10, -4 }, { 32997, 10, -4 }, { 37673, 10, -4 }, { 45564, 10, -4 }, { 20871, 10, -4 }, { -1878, 10, -4 }, { -7644, 10, -4 }, { -7439, 10, -4 }, { -18762, 10, -4 }, { -18968, 10, -4 }, { -24527, 10, -4 }, { -24516, 10, -4 }, { -29834, 10, -4 }, { -881, 10, -3 }, { -29173, 10, -4 }, { -38893, 10, -4 }, { 3645, 10, -4 }, { -6071, 10, -4 }, { 15565, 10, -4 }, { 20519, 10, -4 }, { 16635, 10, -4 }, { 719, 10, -4 }, { 24557, 10, -4 }, { 9712, 10, -4 }, { 2163, 10, -3 }, { 18282, 10, -4 }, { 33942, 10, -4 }, { 41809, 10, -4 }, { 32242, 10, -4 }, { 45459, 10, -4 }, { 55006, 10, -4 }, { 20842, 10, -4 }, { 20903, 10, -4 }, { -2931, 10, -4 }, { -23971, 10, -4 }, { -33349, 10, -4 }, { -3245, 10, -4 }, { -19031, 10, -4 }, { -8403, 10, -4 }, { -27676, 10, -4 }, { -38578, 10, -4 }, { -47553, 10, -4 }, { -20692, 10, -4 }, { 14376, 10, -4 }, { 31067, 10, -4 }, { 624, 10, -3 }, { 22691, 10, -4 }, { -8504, 10, -4 }, { 33923, 10, -4 }, { 7443, 10, -4 }, { 28642, 10, -4 }, { 15194, 10, -4 }, { 12137, 10, -4 }, { 2872, 10, -3 } }, z { { -13098, 10, -4 }, { 3671, 10, -4 }, { 751, 10, -3 }, { 33, 10, -3 }, { -20457, 10, -4 }, { -7441, 10, -4 }, { -4736, 10, -4 }, { -13216, 10, -4 }, { -2555, 10, -4 }, { -5558, 10, -4 }, { -10767, 10, -4 }, { -5751, 10, -4 }, { 2662, 10, -4 }, { -6695, 10, -4 }, { 776, 10, -4 }, { 10132, 10, -4 }, { 9191, 10, -4 }, { -196, 10, -4 }, { -4284, 10, -4 }, { 12497, 10, -4 }, { -10335, 10, -4 }, { 4791, 10, -4 }, { -3301, 10, -4 }, { -10389, 10, -4 }, { 1755, 10, -4 }, { 1229, 10, -3 }, { 9669, 10, -4 }, { -174, 10, -3 }, { 8375, 10, -4 }, { 4879, 10, -4 }, { 9938, 10, -4 }, { 22055, 10, -4 }, { -23542, 10, -4 }, { -5715, 10, -4 }, { 6809, 10, -4 }, { 1805, 10, -4 }, { -10736, 10, -4 }, { -17693, 10, -4 }, { -528, 10, -4 }, { -13338, 10, -4 }, { 16865, 10, -4 }, { 15167, 10, -4 }, { 12059, 10, -4 }, { 9225, 10, -4 }, { 22886, 10, -4 }, { -21154, 10, -4 }, { -879, 10, -3 }, { 9915, 10, -4 }, { 3789, 10, -4 }, { 20443, 10, -4 }, { 15203, 10, -4 }, { 6225, 10, -4 }, { 1464, 10, -4 }, { -5668, 10, -4 }, { 12292, 10, -4 }, { 6083, 10, -4 }, { 15072, 10, -4 }, { 19983, 10, -4 }, { 30297, 10, -4 }, { 25345, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C9CB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924975, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45677, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1100329 8 18411981372930455818", "12107183 9 18335129896128694074", "12166972 35 18267867190399154584", "12788726 201 17703242766431443081", "12978246 48 18338235951582867453", "1361 2 18335147517725790869", "13617811 41 18338505461424938893", "13726171 33 17701559495638841881", "14117953 113 17979073777962529437", "14394314 77 18200311018499012681", "14765038 42 17774449261539141913", "14790565 3 18340495491281145329", "14932702 115 18058738046907844280", "15001296 14 18408042926691001461", "15289351 153 18124023797177810740", "15297060 5 17989203703133069522", "15968369 153 17773305941366525139", "16112460 7 18408605885672428156", "18681886 176 18266741286281981138", "19319366 153 18339638950148388911", "20715895 44 18411419509962450122", "20764821 26 18270385204780474683", "21033648 29 17774137099427952074", "22122407 14 18335147517698897859", "245318 6 18115045085570167853", "338550 245 18411416219785789160", "3680242 22 18267026063751042547", "392239 28 18410303501935580835", "463206 1 18412547638773443736", "5104073 3 17823409573605427714", "6371009 1 18338786841220616509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61924, 10, -2 }, { 1492, 10, -2 }, { 547, 10, -2 }, { 142, 10, -2 }, { 519, 10, -2 }, { 105, 10, -2 }, { -11, 10, -2 }, { 851, 10, -2 }, { -16, 10, -1 }, { -368, 10, -2 }, { 21, 10, -2 }, { -26, 10, -2 }, { 43, 10, -2 }, { -359, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1321094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 346, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 25, 10, 49, 24, 55, 23, 11, 20, 50, 46, 31, 28, 12, 51, 42, 13, 35, 4, 45, 53, 34, 56, 43, 15, 38, 7, 47, 22, 8, 30, 9, 14, 16, 33, 39, 48, 6, 36, 21, 26, 32, 54, 18, 37, 3, 40, 29, 44, 41, 19, 2, 52, 5, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 -0.2", "11 0.38", "12 0.08", "13 0.08", "14 -0.15", "15 0.05", "16 -0.15", "17 -0.15", "18 0.43", "19 0.05", "2 -0.36", "20 0.28", "21 0.48", "22 -0.01", "23 0.09", "24 0.54", "25 0.08", "26 0.28", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "48 0.15", "49 0.37", "5 -0.57", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.57", "7 -0.73", "8 -0.19", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 126, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 3 6 18 19 22 rings", "6 12 13 14 15 16 17 rings", "6 23 25 28 29 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }